1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H11N3O3S2 — CID 9361259

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O3S2/c19-10(9-3-4-11-12(6-9)21-8-20-11)7-23-15-16-14(17-18-15)13-2-1-5-22-13/h1-6H,7-8H2,(H,16,17,18)
InChIKeySFNHQSCVBSCUPF-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.24
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 9361259) has the molecular formula C15H11N3O3S2 and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID9361259
Molecular FormulaC15H11N3O3S2
Molecular Weight345.41 g/mol
Exact Mass345.02
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H11N3O3S2/c19-10(9-3-4-11-12(6-9)21-8-20-11)7-23-15-16-14(17-18-15)13-2-1-5-22-13/h1-6H,7-8H2,(H,16,17,18)
InChIKeySFNHQSCVBSCUPF-UHFFFAOYSA-N
XLogP3.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 9361259) is 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2cccs2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is SFNHQSCVBSCUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S2/c19-10(9-3-4-11-12(6-9)21-8-20-11)7-23-15-16-14(17-18-15)13-2-1-5-22-13/h1-6H,7-8H2,(H,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 345.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 9361259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).